3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea

C17H27N5O3 — CID 97474790

About 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea

3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea (PubChem CID 97474790) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea
• PubChem CID: 97474790
• Molecular Formula: C17H27N5O3
• Molecular Weight: 349.44 g/mol
• Exact Mass: 349.21
• IUPAC Name: 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea
• SMILES: COc1cc(N2CC[C@]3(CCC[C@H](CNC(=O)N(C)C)O3)C2)ncn1
• InChI: InChI=1S/C17H27N5O3/c1-21(2)16(23)18-10-13-5-4-6-17(25-13)7-8-22(11-17)14-9-15(24-3)20-12-19-14/h9,12-13H,4-8,10-11H2,1-3H3,(H,18,23)/t13-,17-/m1/s1
• InChIKey: ONSBYJMVYMNHGZ-CXAGYDPISA-N
• XLogP: 1.27
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.44
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea?

The IUPAC name of 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea (CID 97474790) is 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea?

The canonical SMILES for 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea is COc1cc(N2CC[C@]3(CCC[C@H](CNC(=O)N(C)C)O3)C2)ncn1.

What is the InChIKey of 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea?

The InChIKey is ONSBYJMVYMNHGZ-CXAGYDPISA-N. The full InChI is InChI=1S/C17H27N5O3/c1-21(2)16(23)18-10-13-5-4-6-17(25-13)7-8-22(11-17)14-9-15(24-3)20-12-19-14/h9,12-13H,4-8,10-11H2,1-3H3,(H,18,23)/t13-,17-/m1/s1.

What are the key properties of 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea?

3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea has a molecular weight of 349.44 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 97474790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).